Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415041 | Journal of Molecular Spectroscopy | 2011 | 11 Pages |
Abstract
⺠Analysis of high-resolution Fourier transform spectra of trans-acrolein, H2CC(H)-C(H)O, in the 10 μm region. ⺠Vibrational bands analyzed include ν11, ν16 and ν14 centered at 911.3, 958.7 and 992.7 cmâ1 and the ν16 + ν18 â ν18 hot band centred at 957.6 cmâ1. ⺠Term values and rotational constants have been determined for each state from isolated fits and a combined 3-state fit. ⺠Transition dipole moments calculated for each fundamental using the ab initio B3LYP method and 6-311++Gââ basis.
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Authors
Li-Hong Xu, Xingjie Jiang, Hongyu Shi, R.M. Lees, A.R.W. McKellar, D.W. Tokaryk, D.R.T. Appadoo,